methyl 3-[C-[4-(2-aminoethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-5-carboxylate

C33H38N6O4 — CID 147765305

About methyl 3-[C-[4-(2-aminoethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-5-carboxylate

methyl 3-[C-[4-(2-aminoethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-5-carboxylate (PubChem CID 147765305) has the molecular formula C33H38N6O4 and a molecular weight of 582.71 g/mol. Its IUPAC name is methyl 3-[C-[4-(2-aminoethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[C-[4-(2-aminoethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-5-carboxylate
• PubChem CID: 147765305
• Molecular Formula: C33H38N6O4
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.30
• IUPAC Name: methyl 3-[C-[4-(2-aminoethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-5-carboxylate
• SMILES: COC(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccc(CCN)cc3)c2c1
• InChI: InChI=1S/C33H38N6O4/c1-37-16-18-39(19-17-37)21-29(40)38(2)26-11-9-25(10-12-26)35-31(23-6-4-22(5-7-23)14-15-34)30-27-20-24(33(42)43-3)8-13-28(27)36-32(30)41/h4-13,20,36,41H,14-19,21,34H2,1-3H3/b35-31+
• InChIKey: HDRSQPSAXFPXQL-JSLDZMDGSA-N
• XLogP: 3.54
• TPSA: 127.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[C-[4-(2-aminoethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-5-carboxylate?

The IUPAC name of methyl 3-[C-[4-(2-aminoethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-5-carboxylate (CID 147765305) is methyl 3-[C-[4-(2-aminoethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-5-carboxylate.

What is the SMILES notation for methyl 3-[C-[4-(2-aminoethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-5-carboxylate?

The canonical SMILES for methyl 3-[C-[4-(2-aminoethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccc(CCN)cc3)c2c1.

What is the InChIKey of methyl 3-[C-[4-(2-aminoethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-5-carboxylate?

The InChIKey is HDRSQPSAXFPXQL-JSLDZMDGSA-N. The full InChI is InChI=1S/C33H38N6O4/c1-37-16-18-39(19-17-37)21-29(40)38(2)26-11-9-25(10-12-26)35-31(23-6-4-22(5-7-23)14-15-34)30-27-20-24(33(42)43-3)8-13-28(27)36-32(30)41/h4-13,20,36,41H,14-19,21,34H2,1-3H3/b35-31+.

What are the key properties of methyl 3-[C-[4-(2-aminoethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-5-carboxylate?

methyl 3-[C-[4-(2-aminoethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-5-carboxylate has a molecular weight of 582.71 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[C-[4-(2-aminoethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-5-carboxylate is sourced from PubChem (CID 147765305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).